2-[2-[4,4-dideuterio-3-(4-methoxyphenyl)hepta-1,2-dienyl]phenyl]ethynyl-tri(propan-2-yl)silane

C31H42OSi — CID 11167088

About 2-[2-[4,4-dideuterio-3-(4-methoxyphenyl)hepta-1,2-dienyl]phenyl]ethynyl-tri(propan-2-yl)silane

2-[2-[4,4-dideuterio-3-(4-methoxyphenyl)hepta-1,2-dienyl]phenyl]ethynyl-tri(propan-2-yl)silane (PubChem CID 11167088) has the molecular formula C31H42OSi and a molecular weight of 460.77 g/mol. Its IUPAC name is 2-[2-[4,4-dideuterio-3-(4-methoxyphenyl)hepta-1,2-dienyl]phenyl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: 2-[2-[4,4-dideuterio-3-(4-methoxyphenyl)hepta-1,2-dienyl]phenyl]ethynyl-tri(propan-2-yl)silane
• PubChem CID: 11167088
• Molecular Formula: C31H42OSi
• Molecular Weight: 460.77 g/mol
• Exact Mass: 460.31
• IUPAC Name: 2-[2-[4,4-dideuterio-3-(4-methoxyphenyl)hepta-1,2-dienyl]phenyl]ethynyl-tri(propan-2-yl)silane
• SMILES: [2H]C([2H])(CCC)C(=C=Cc1ccccc1C#C[Si](C(C)C)(C(C)C)C(C)C)c1ccc(OC)cc1
• InChI: InChI=1S/C31H42OSi/c1-9-10-13-27(30-18-20-31(32-8)21-19-30)16-17-28-14-11-12-15-29(28)22-23-33(24(2)3,25(4)5)26(6)7/h11-12,14-15,17-21,24-26H,9-10,13H2,1-8H3/i13D2
• InChIKey: CXLNUVHFGJKRQP-KLTYLHELSA-N
• XLogP: 9.15
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.77
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4,4-dideuterio-3-(4-methoxyphenyl)hepta-1,2-dienyl]phenyl]ethynyl-tri(propan-2-yl)silane?

The IUPAC name of 2-[2-[4,4-dideuterio-3-(4-methoxyphenyl)hepta-1,2-dienyl]phenyl]ethynyl-tri(propan-2-yl)silane (CID 11167088) is 2-[2-[4,4-dideuterio-3-(4-methoxyphenyl)hepta-1,2-dienyl]phenyl]ethynyl-tri(propan-2-yl)silane.

What is the SMILES notation for 2-[2-[4,4-dideuterio-3-(4-methoxyphenyl)hepta-1,2-dienyl]phenyl]ethynyl-tri(propan-2-yl)silane?

The canonical SMILES for 2-[2-[4,4-dideuterio-3-(4-methoxyphenyl)hepta-1,2-dienyl]phenyl]ethynyl-tri(propan-2-yl)silane is [2H]C([2H])(CCC)C(=C=Cc1ccccc1C#C[Si](C(C)C)(C(C)C)C(C)C)c1ccc(OC)cc1.

What is the InChIKey of 2-[2-[4,4-dideuterio-3-(4-methoxyphenyl)hepta-1,2-dienyl]phenyl]ethynyl-tri(propan-2-yl)silane?

The InChIKey is CXLNUVHFGJKRQP-KLTYLHELSA-N. The full InChI is InChI=1S/C31H42OSi/c1-9-10-13-27(30-18-20-31(32-8)21-19-30)16-17-28-14-11-12-15-29(28)22-23-33(24(2)3,25(4)5)26(6)7/h11-12,14-15,17-21,24-26H,9-10,13H2,1-8H3/i13D2.

What are the key properties of 2-[2-[4,4-dideuterio-3-(4-methoxyphenyl)hepta-1,2-dienyl]phenyl]ethynyl-tri(propan-2-yl)silane?

2-[2-[4,4-dideuterio-3-(4-methoxyphenyl)hepta-1,2-dienyl]phenyl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 460.77 g/mol, XLogP of 9.15, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4,4-dideuterio-3-(4-methoxyphenyl)hepta-1,2-dienyl]phenyl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 11167088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).